Acetonitrile

Acetonitrile

SCHEMBL7707016

CC#N.Cn1cnc(CCNc2nccc(C(C#N)c3nc4ccccc4s3)n2)c1

nearest known ligand 0.66

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Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MAPK10 P53779 11/20 0.66
MAPK9 P45984 10/20 0.66
MAPK8 P45983 2/20 0.64
MEN1 O00255 2/20 0.35
ALDH1A1 P00352 2/20 0.35
LMNA P02545 2/20 0.35
MAPT P10636 2/20 0.35
HTT P42858 2/20 0.35
KMT2A Q03164 2/20 0.35
NPSR1 Q6W5P4 2/20 0.35
TDP1 Q9NUW8 2/20 0.35
THRB P10828 1/20 0.35
SMN1; SMN2 Q16637 2/20 0.34
NPY1R P25929 1/20 0.34
NPY2R P49146 1/20 0.34
OGA O60502 2/20 0.34
ADRA2B P18089 1/20 0.34
ADRA2C P18825 1/20 0.34
SLC6A2 P23975 1/20 0.34
HTR1D P28221 1/20 0.34

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compoundsimilaritytop predictedshared targets
SCHEMBL4024346 0.98 MAPK10 (0.68) MAPK10MAPK9MAPK8MEN1ALDH1A1
SCHEMBL2881151 0.84 MAPK10 (0.75) MAPK10MAPK9MAPK8MEN1ALDH1A1
SCHEMBL5103487 0.82 MAPK10 (0.71) MAPK10MAPK9MAPK8MEN1ALDH1A1
SCHEMBL2886459 0.82 MAPK10 (0.70) MAPK10MAPK9MAPK8MEN1ALDH1A1
SCHEMBL4022971 0.82 MAPK10 (0.84) MAPK10MAPK9MAPK8ALDH1A1LMNA
SCHEMBL2886417 0.82 MAPK10 (0.81) MAPK10MAPK9MAPK8MEN1ALDH1A1
Acetonitrile SCHEMBL7701908 0.81 MAPK10 (0.66) MAPK10MAPK9MAPK8MEN1ALDH1A1
SCHEMBL2879038 0.81 MAPK10 (0.75) MAPK10MAPK9MAPK8MEN1ALDH1A1
SCHEMBL2884761 0.81 MAPK10 (0.75) MAPK10MAPK9MAPK8ALDH1A1LMNA
Acetonitrile SCHEMBL7707689 0.80 MAPK10 (0.67) MAPK10MAPK9MAPK8MEN1ALDH1A1

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 2 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1240164-A1 BENZAZOLE DERIVATIVES AND THEIR USE AS JNK MODULATORS Applied Research Systems ARS Holding N.V. (AN) 2002-09-18 EP claimed
WO-2001047920-A1 BENZAZOLE DERIVATIVES AND THEIR USE AS JNK MODULATORS APPLIED RESEARCH SYSTEMS ARS HOLDING N.V. (AN) 2001-07-05 WO claimed